MMsINC Database Search


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MMsINC code: MMs00965788

Type: Tautomer
Formula: C₂₃H₂₃N₃S

SMILES:

S(Cc1cc(ccc1C)C)c1nc2c(n1Cc1ccccc1C)cncc2

InChI:

InChI=1/C23H23N3S/c1-16-8-9-18(3)20(12-16)15-27-23-25-21-10-11-24-13-22(21)26(23)14-19-7-5-4-6-17(19)2/h4-13H,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.707 kcal/mol

Physical Properties
Molecular Weight: 373.524 g/mol	logS: -7.02115	SlogP: 6.22996	Reactive groups: 0

Topological Properties
Globularity: 0.173558	Sterimol/B1: 2.39178	Sterimol/B2: 5.55965	Sterimol/B3: 6.92466
Sterimol/B4: 7.01335	Sterimol/L: 14.8256

Surface and Volume Properties
Accessible surface: 664.972	Positive charged surface: 417.567	Negative charged surface: 247.405	Volume: 376
Hydrophobic surface: 601.188	Hydrophilic surface: 63.784

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00965787
CHEMDIV-ZINC04914368